A study on the comparison between thermodynamics and kinetics of reaction of the ozone and mercury, silver and gold

In this work, we report results of calculations based on the density functional theory of differentspecies of metal-ozone, containing mercury, silver and gold. The chosen species range fromsmall molecules and large transition-metals containing ozone with mercury, silver and goldcomplexes. A comparative analysis of the description of the metal-oxygen bond obtained bydifferent methodologies is presented. The topology of the electronic density of the metal-ozone isstudied, at DFT level, using the theory of atoms in molecules (AIM) developed by Bader.Thermodynamic variables of reactions have been calculated. The effect of temperature onthermodynamics quantities of the reaction has also been investigated. The LanL2MB basis setfor mercury, silver and gold with ozone are used at the B3LYP method. The energy levels of theHOMO and LUMO orbitals compute at the B3LYP/LanL2MB level.

Keywords:

density functional theory , transition state , ozone , mercury , silver , gold